Molecule card · MolClass #52242

3716415

3716415: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 3716415Mitochondrial Fusion · compound_name
MolClass ID: 52242
InChIKey: JNQCFZQNFFVHDL-UHFFFAOYSA-N
Canonical SMILES: COc3ccc4nc(NC(=O)c1cccc(c1)OCc2c(C)noc2(C))sc4(c3)
Standard InChI: InChI=1S/C21H19N3O4S/c1-12-17(13(2)28-24-12)11-27-16-6-4-5-14(9-16)20(25)23-21-22-18-8-7-15(26-3)10-19(18)29-21/h4-10H,11H2,1-3H3,(H,22,23,25)
Stored Murcko scaffold: n1occ(c1)COc2cccc([CH]Nc3nc4ccccc4s3)c2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.536; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 3716415